We report a study on the performance of a recently developed fully polarizable QM/MM/PCM approach based on Fluctuating Charges (FQ) combined with 11 different Density Functionals for the description of the Optical Rotation at different wavelengths of (R)-Methyloxirane in aqueous solution. The results are compared with those obtained for the isolated system and for the solvated one as described by the Polarizable Continuum Model. In all cases, a comparison with experimental data is also shown. The results show that the effect of the solvent is much more significant than the effect of the density functional.
|Titolo:||Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach|
|Data di pubblicazione:||2015|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1364/OME.5.000196|
|Appare nelle tipologie:||1.1 Articolo in rivista|